MMsINC Database Search


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MMsINC code: MMs01788477

Type: Neutral
Formula: C₂₅H₂₀O₆

SMILES:

O1c2c(ccc(OCc3ccc(cc3)C(OC)=O)c2)C(=CC1=O)c1ccc(OC)cc1

InChI:

InChI=1/C25H20O6/c1-28-19-9-7-17(8-10-19)22-14-24(26)31-23-13-20(11-12-21(22)23)30-15-16-3-5-18(6-4-16)25(27)29-2/h3-14H,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.512 kcal/mol

Physical Properties
Molecular Weight: 416.429 g/mol	logS: -6.79888	SlogP: 4.49519	Reactive groups: 0

Topological Properties
Globularity: 0.0334398	Sterimol/B1: 2.23081	Sterimol/B2: 3.60029	Sterimol/B3: 4.09455
Sterimol/B4: 10.4102	Sterimol/L: 21.7758

Surface and Volume Properties
Accessible surface: 718.995	Positive charged surface: 455.818	Negative charged surface: 263.177	Volume: 390.875
Hydrophobic surface: 593.453	Hydrophilic surface: 125.542

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.